methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

C69H76N8O9 — CID 153457523

IUPACmethyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)C3C
InChIInChI=1S/C69H76N8O9/c1-11-13-14-15-26-84-44(7)62-42(5)54-34-53-41(4)50(24-25-61(78)83-10)65(75-53)64-66-63(43(6)55(76-66)35-57-49(12-2)40(3)52(73-57)36-58(62)74-54)68(79)77(69(64)80)38-47-20-16-18-45(31-47)22-23-46-19-17-21-48(32-46)72-67-51-33-59(85-29-27-81-8)60(86-30-28-82-9)37-56(51)70-39-71-67/h16-21,31-37,39,41,44,50,75-76H,11-15,24-30,38H2,1-10H3,(H,70,71,72)/b53-34-,57-35-,58-36-,65-64+/t41?,44?,50-/m0/s1
InChIKeyIRZDTLJOUOSBOF-SXEOCWOUSA-N
MW1161.41 g/mol
LogP13.38
Rot. Bonds23

About methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (PubChem CID 153457523) has the molecular formula C69H76N8O9 and a molecular weight of 1161.41 g/mol. Its IUPAC name is methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
PubChem CID153457523
Molecular FormulaC69H76N8O9
Molecular Weight1161.41 g/mol
Exact Mass1160.57
IUPAC Namemethyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)C3C
InChIInChI=1S/C69H76N8O9/c1-11-13-14-15-26-84-44(7)62-42(5)54-34-53-41(4)50(24-25-61(78)83-10)65(75-53)64-66-63(43(6)55(76-66)35-57-49(12-2)40(3)52(73-57)36-58(62)74-54)68(79)77(69(64)80)38-47-20-16-18-45(31-47)22-23-46-19-17-21-48(32-46)72-67-51-33-59(85-29-27-81-8)60(86-30-28-82-9)37-56(51)70-39-71-67/h16-21,31-37,39,41,44,50,75-76H,11-15,24-30,38H2,1-10H3,(H,70,71,72)/b53-34-,57-35-,58-36-,65-64+/t41?,44?,50-/m0/s1
InChIKeyIRZDTLJOUOSBOF-SXEOCWOUSA-N
XLogP13.38
TPSA205.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.41
LogP ≤ 513.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (CID 153457523) is methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is CCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)C3C.
What is the InChIKey of methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The InChIKey is IRZDTLJOUOSBOF-SXEOCWOUSA-N. The full InChI is InChI=1S/C69H76N8O9/c1-11-13-14-15-26-84-44(7)62-42(5)54-34-53-41(4)50(24-25-61(78)83-10)65(75-53)64-66-63(43(6)55(76-66)35-57-49(12-2)40(3)52(73-57)36-58(62)74-54)68(79)77(69(64)80)38-47-20-16-18-45(31-47)22-23-46-19-17-21-48(32-46)72-67-51-33-59(85-29-27-81-8)60(86-30-28-82-9)37-56(51)70-39-71-67/h16-21,31-37,39,41,44,50,75-76H,11-15,24-30,38H2,1-10H3,(H,70,71,72)/b53-34-,57-35-,58-36-,65-64+/t41?,44?,50-/m0/s1.
What are the key properties of methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate has a molecular weight of 1161.41 g/mol, XLogP of 13.38, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is sourced from PubChem (CID 153457523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).